Počet záznamů: 1

Exo-substituent effects in halogenated icosahedral (B12H12 2 - ) and octahedral (B6H6 2 - ) closo-borane skeletons: Chemical reactivity studied by experimental and quantum chemical methods

  1. 1.
    0326458 - UOCHB-X 2010 RIV CZ eng J - Článek v odborném periodiku
    Lepšík, Martin - Srnec, Martin - Hnyk, Drahomír - Grüner, Bohumír - Plešek, Jaromír - Havlas, Zdeněk - Rulíšek, Lubomír
    Exo-substituent effects in halogenated icosahedral (B12H12 2 - ) and octahedral (B6H6 2 - ) closo-borane skeletons: Chemical reactivity studied by experimental and quantum chemical methods.
    Collection of Czechoslovak Chemical Communications. Roč. 74, č. 1 (2009), s. 1-27 ISSN 0010-0765
    Grant CEP: GA MŠk LC523; GA MŠk LC512
    Výzkumný záměr: CEZ:AV0Z40550506; CEZ:AV0Z40320502
    Klíčová slova: boranes * boron clusters * halogenations * DFT * ab initio calculations
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 0.856, rok: 2009

    The exo-substituent effects in halogenated icosahedral B12H122- (B12) and octahedral B6H62- (B6) closo-borane skeletons were studied both experimentally and theoretically. Namely, we investigated experimentally the halogenation reactions of B12 and attempted to explain the observed ratios between the two obtained di-substituted products (meta:ortho - 4:1) by calculating their thermodynamic stabilities using the DFT/B3LYP method.
    Trvalý link: http://hdl.handle.net/11104/0173559